2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride

C13H14ClF4NO3 — CID 139559061

IUPAC2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2cccc(OC(F)(F)F)c2F)CCCC(O)C1=O
InChIInChI=1S/C13H13F4NO3.ClH/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;/h1,3,5,8,19H,2,4,6,18H2;1H
InChIKeyRBSOSVVZKOLGAF-UHFFFAOYSA-N
MW343.70 g/mol
LogP2.41
Rot. Bonds2

About 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride

2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride (PubChem CID 139559061) has the molecular formula C13H14ClF4NO3 and a molecular weight of 343.70 g/mol. Its IUPAC name is 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride
PubChem CID139559061
Molecular FormulaC13H14ClF4NO3
Molecular Weight343.70 g/mol
Exact Mass343.06
IUPAC Name2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride
SMILESCl.NC1(c2cccc(OC(F)(F)F)c2F)CCCC(O)C1=O
InChIInChI=1S/C13H13F4NO3.ClH/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;/h1,3,5,8,19H,2,4,6,18H2;1H
InChIKeyRBSOSVVZKOLGAF-UHFFFAOYSA-N
XLogP2.41
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.70
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
The IUPAC name of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride (CID 139559061) is 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride is Cl.NC1(c2cccc(OC(F)(F)F)c2F)CCCC(O)C1=O.
What is the InChIKey of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
The InChIKey is RBSOSVVZKOLGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3.ClH/c14-10-7(3-1-5-9(10)21-13(15,16)17)12(18)6-2-4-8(19)11(12)20;/h1,3,5,8,19H,2,4,6,18H2;1H.
What are the key properties of 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride?
2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride has a molecular weight of 343.70 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;hydrochloride is sourced from PubChem (CID 139559061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).